[5-acetamido-3,4-diacetyloxy-6-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-6-oxohexoxy]oxan-2-yl]methyl acetate

C28H47N3O12 — CID 123566557

About [5-acetamido-3,4-diacetyloxy-6-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-6-oxohexoxy]oxan-2-yl]methyl acetate

[5-acetamido-3,4-diacetyloxy-6-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-6-oxohexoxy]oxan-2-yl]methyl acetate (PubChem CID 123566557) has the molecular formula C28H47N3O12 and a molecular weight of 617.69 g/mol. Its IUPAC name is [5-acetamido-3,4-diacetyloxy-6-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-6-oxohexoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [5-acetamido-3,4-diacetyloxy-6-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-6-oxohexoxy]oxan-2-yl]methyl acetate
• PubChem CID: 123566557
• Molecular Formula: C28H47N3O12
• Molecular Weight: 617.69 g/mol
• Exact Mass: 617.32
• IUPAC Name: [5-acetamido-3,4-diacetyloxy-6-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-6-oxohexoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)NC1C(OCCCCCC(=O)NCCCNC(=O)OC(C)(C)C)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C28H47N3O12/c1-17(32)31-23-25(41-20(4)35)24(40-19(3)34)21(16-39-18(2)33)42-26(23)38-15-10-8-9-12-22(36)29-13-11-14-30-27(37)43-28(5,6)7/h21,23-26H,8-16H2,1-7H3,(H,29,36)(H,30,37)(H,31,32)
• InChIKey: WDHHSAFWRQAAGE-UHFFFAOYSA-N
• XLogP: 1.25
• TPSA: 193.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.69
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-3,4-diacetyloxy-6-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-6-oxohexoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [5-acetamido-3,4-diacetyloxy-6-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-6-oxohexoxy]oxan-2-yl]methyl acetate (CID 123566557) is [5-acetamido-3,4-diacetyloxy-6-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-6-oxohexoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [5-acetamido-3,4-diacetyloxy-6-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-6-oxohexoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [5-acetamido-3,4-diacetyloxy-6-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-6-oxohexoxy]oxan-2-yl]methyl acetate is CC(=O)NC1C(OCCCCCC(=O)NCCCNC(=O)OC(C)(C)C)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [5-acetamido-3,4-diacetyloxy-6-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-6-oxohexoxy]oxan-2-yl]methyl acetate?

The InChIKey is WDHHSAFWRQAAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N3O12/c1-17(32)31-23-25(41-20(4)35)24(40-19(3)34)21(16-39-18(2)33)42-26(23)38-15-10-8-9-12-22(36)29-13-11-14-30-27(37)43-28(5,6)7/h21,23-26H,8-16H2,1-7H3,(H,29,36)(H,30,37)(H,31,32).

What are the key properties of [5-acetamido-3,4-diacetyloxy-6-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-6-oxohexoxy]oxan-2-yl]methyl acetate?

[5-acetamido-3,4-diacetyloxy-6-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-6-oxohexoxy]oxan-2-yl]methyl acetate has a molecular weight of 617.69 g/mol, XLogP of 1.25, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetamido-3,4-diacetyloxy-6-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-6-oxohexoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 123566557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).